CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190471 (2532700)

Formula C₂₂H₂₇N₅O₅

MW 441.49

InChIKey RTHNWZHOSAHDKM-COMGJYCWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 4.4496

PSA 141.48

MR 118.54

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.08005

PM7_Total_Energy_ev -5473.90048

PM7_Electronic_Energy_ev -48967.25644

PM7_Dipole_Debye 9.66344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.754

PM7_LUMO_Energy_ev -0.469

PM7_COSMO_Area_square_ang 425.04

PM7_COSMO_Volue_cubic_ang 529.77

PM7_Electron_Affinity_ev 0.469

PM7_Ionization_Energy_ev 8.754

PM7_Energy_Gap_ev 8.285

PM7_Global_Hardness_ev 4.1425

PM7_Global_Softness_ev 0.24140012070006034

PM7_Chemical_Potential_ev -4.6115

PM7_Electronigativity_ev 4.6115

PM7_Back_Donation_Energy_ev -1.035625

PM7_Electrophilicity_ev 2.566799305974653

OPENEYE_Name ~{tert}-butyl ~{N}-[4-[5-carbamoyl-2-(furan-3-carbonylamino)benzimidazol-1-yl]butyl]carbamate

SMILES c1cc2c(cc1C(=O)N)nc(n2CCCCNC(=O)OC(C)(C)C)NC(=O)c3ccoc3

Canonical_SMILES O=C(OC(C)(C)C)NCCCCn1c(NC(=O)c2ccoc2)nc2c1ccc(c2)C(=O)N

InChI 1/C22H27N5O5/c1-22(2,3)32-21(30)24-9-4-5-10-27-17-7-6-14(18(23)28)12-16(17)25-20(27)26-19(29)15-8-11-31-13-15/h6-8,11-13H,4-5,9-10H2,1-3H3,(H2,23,28)(H,24,30)(H,25,26,29)/f/h24,26H,23H2

InChI_3D 1S/C22H27N5O5/c1-22(2,3)32-21(30)24-9-4-5-10-27-17-7-6-14(18(23)28)12-16(17)25-20(27)26-19(29)15-8-11-31-13-15/h6-8,11-13H,4-5,9-10H2,1-3H3,(H2,23,28)(H,24,30)(H,25,26,29)

AuxInfo 1/1/N:15,16,17,19,18,1,2,3,21,20,5,4,6,7,8,9,10,12,13,11,14,22,25,27,23,26,24,28,29,30,31,32/E:(1,2,3)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s3d6;s4;s2d9;;s7;s8;;;;;;s18;s18;s19;s15s16s17;s9d11;s10s11s20;s12;s11s13;s14s21;d12;d13;d14;s5s6;s14s22;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s25;s26;s27;/rC:;.868,.5079,0;6.3736,-2.1804,0;.868,-1.5037,0;7.3241,-1.87,0;6.3735,-.5584,0;0,-1.0058,0;5.7859,-1.3695,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;-.8653,-1.507,0;4.7859,-1.3695,0;5.2172,5.2741,0;7.4826,6.6409,0;6.7123,5.4549,0;6.2965,7.4112,0;3.3119,2.2131,0;3.621,3.1641,0;3.0029,1.262,0;3.93,4.1152,0;6.5044,6.433,0;2.6938,-1.3184,0;2.6938,.311,0;-.8639,-2.507,0;4.2858,-.5035,0;4.2391,5.0662,0;-1.732,-1.0082,0;4.2859,-2.2356,0;5.8863,4.5309,0;7.3287,-.8696,0;5.5263,6.2252,0;-.4337,.2487,0;.868,1.0079,0;6.2192,-2.6559,0;.8677,-2.0037,0;7.7282,-2.1645,0;6.2189,-.083,0;7.3786,7.13,0;7.5865,6.1518,0;7.9716,6.7448,0;7.2014,5.5588,0;6.2232,5.3509,0;6.8162,4.9658,0;5.8075,7.3072,0;6.7856,7.5151,0;6.1926,7.9003,0;2.8364,2.3676,0;3.7874,2.0586,0;3.1454,3.3187,0;4.0965,3.0096,0;3.4784,1.1075,0;2.5273,1.4166,0;3.4545,4.2697,0;4.4055,3.9607,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;4.5358,-.0705,0;3.9045,5.4378,0;

Duplicates CHEMBL5190471

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190471.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190471.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190471.sdf

Formula	C₂₂H₂₇N₅O₅
MW	441.49
InChIKey	RTHNWZHOSAHDKM-COMGJYCWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	4.4496
PSA	141.48
MR	118.54
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.08005
PM7_Total_Energy_ev	-5473.90048
PM7_Electronic_Energy_ev	-48967.25644
PM7_Dipole_Debye	9.66344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.754
PM7_LUMO_Energy_ev	-0.469
PM7_COSMO_Area_square_ang	425.04
PM7_COSMO_Volue_cubic_ang	529.77
PM7_Electron_Affinity_ev	0.469
PM7_Ionization_Energy_ev	8.754
PM7_Energy_Gap_ev	8.285
PM7_Global_Hardness_ev	4.1425
PM7_Global_Softness_ev	0.24140012070006034
PM7_Chemical_Potential_ev	-4.6115
PM7_Electronigativity_ev	4.6115
PM7_Back_Donation_Energy_ev	-1.035625
PM7_Electrophilicity_ev	2.566799305974653
OPENEYE_Name	~{tert}-butyl ~{N}-[4-[5-carbamoyl-2-(furan-3-carbonylamino)benzimidazol-1-yl]butyl]carbamate
SMILES	c1cc2c(cc1C(=O)N)nc(n2CCCCNC(=O)OC(C)(C)C)NC(=O)c3ccoc3
Canonical_SMILES	O=C(OC(C)(C)C)NCCCCn1c(NC(=O)c2ccoc2)nc2c1ccc(c2)C(=O)N
InChI	1/C22H27N5O5/c1-22(2,3)32-21(30)24-9-4-5-10-27-17-7-6-14(18(23)28)12-16(17)25-20(27)26-19(29)15-8-11-31-13-15/h6-8,11-13H,4-5,9-10H2,1-3H3,(H2,23,28)(H,24,30)(H,25,26,29)/f/h24,26H,23H2
InChI_3D	1S/C22H27N5O5/c1-22(2,3)32-21(30)24-9-4-5-10-27-17-7-6-14(18(23)28)12-16(17)25-20(27)26-19(29)15-8-11-31-13-15/h6-8,11-13H,4-5,9-10H2,1-3H3,(H2,23,28)(H,24,30)(H,25,26,29)
AuxInfo	1/1/N:15,16,17,19,18,1,2,3,21,20,5,4,6,7,8,9,10,12,13,11,14,22,25,27,23,26,24,28,29,30,31,32/E:(1,2,3)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s3d6;s4;s2d9;;s7;s8;;;;;;s18;s18;s19;s15s16s17;s9d11;s10s11s20;s12;s11s13;s14s21;d12;d13;d14;s5s6;s14s22;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s25;s26;s27;/rC:;.868,.5079,0;6.3736,-2.1804,0;.868,-1.5037,0;7.3241,-1.87,0;6.3735,-.5584,0;0,-1.0058,0;5.7859,-1.3695,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;-.8653,-1.507,0;4.7859,-1.3695,0;5.2172,5.2741,0;7.4826,6.6409,0;6.7123,5.4549,0;6.2965,7.4112,0;3.3119,2.2131,0;3.621,3.1641,0;3.0029,1.262,0;3.93,4.1152,0;6.5044,6.433,0;2.6938,-1.3184,0;2.6938,.311,0;-.8639,-2.507,0;4.2858,-.5035,0;4.2391,5.0662,0;-1.732,-1.0082,0;4.2859,-2.2356,0;5.8863,4.5309,0;7.3287,-.8696,0;5.5263,6.2252,0;-.4337,.2487,0;.868,1.0079,0;6.2192,-2.6559,0;.8677,-2.0037,0;7.7282,-2.1645,0;6.2189,-.083,0;7.3786,7.13,0;7.5865,6.1518,0;7.9716,6.7448,0;7.2014,5.5588,0;6.2232,5.3509,0;6.8162,4.9658,0;5.8075,7.3072,0;6.7856,7.5151,0;6.1926,7.9003,0;2.8364,2.3676,0;3.7874,2.0586,0;3.1454,3.3187,0;4.0965,3.0096,0;3.4784,1.1075,0;2.5273,1.4166,0;3.4545,4.2697,0;4.4055,3.9607,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;4.5358,-.0705,0;3.9045,5.4378,0;
Duplicates	CHEMBL5190471
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190471.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190471.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190471.sdf